4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid

C16H16BrNO2 — CID 107575463

IUPAC4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2cc(C)c(Br)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C16H16BrNO2/c1-9-6-12(4-5-14(9)16(19)20)18-13-7-10(2)15(17)11(3)8-13/h4-8,18H,1-3H3,(H,19,20)
InChIKeyPHNZQWDVQWWEHO-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.82
Rot. Bonds3

About 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid

4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid (PubChem CID 107575463) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
PubChem CID107575463
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2cc(C)c(Br)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C16H16BrNO2/c1-9-6-12(4-5-14(9)16(19)20)18-13-7-10(2)15(17)11(3)8-13/h4-8,18H,1-3H3,(H,19,20)
InChIKeyPHNZQWDVQWWEHO-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
6-(4-bromo-3,5-dimethylanilino)-2-methylpyridine-3-carboxylic acid
CID 107575455
2-amino-5-(4-bromo-3,5-dimethylanilino)benzamide
CID 107577603
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 79398841
2-(4-bromo-3,5-dimethylanilino)pyridine-3-carboxylic acid
CID 107575443
6-(4-bromo-3,5-dimethylanilino)pyridazine-3-carboxylic acid
CID 107575452
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
4-[(2-methoxycarbonyl-4-pyridinyl)amino]-2-methylbenzoic acid
CID 66284982

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid (CID 107575463) is 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid is Cc1cc(Nc2cc(C)c(Br)c(C)c2)ccc1C(=O)O.
What is the InChIKey of 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid?
The InChIKey is PHNZQWDVQWWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-6-12(4-5-14(9)16(19)20)18-13-7-10(2)15(17)11(3)8-13/h4-8,18H,1-3H3,(H,19,20).
What are the key properties of 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid?
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid is sourced from PubChem (CID 107575463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).